4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide

C25H30N4O3 — CID 166187077

IUPAC4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cccc(OCCn3ccnc3)c2)cc1
InChIInChI=1S/C25H30N4O3/c1-25(2,3)20-9-7-19(8-10-20)24(31)27-12-11-23(30)28-21-5-4-6-22(17-21)32-16-15-29-14-13-26-18-29/h4-10,13-14,17-18H,11-12,15-16H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyCBOPFGYNKFJFRR-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.02
Rot. Bonds9

About 4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide (PubChem CID 166187077) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide
PubChem CID166187077
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cccc(OCCn3ccnc3)c2)cc1
InChIInChI=1S/C25H30N4O3/c1-25(2,3)20-9-7-19(8-10-20)24(31)27-12-11-23(30)28-21-5-4-6-22(17-21)32-16-15-29-14-13-26-18-29/h4-10,13-14,17-18H,11-12,15-16H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyCBOPFGYNKFJFRR-UHFFFAOYSA-N
XLogP4.02
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-imidazol-1-ylethoxy)phenyl]-3-thiophen-3-ylpropanamide
CID 47045489
N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide
CID 47045463
N-[3-(2-imidazol-1-ylethoxy)phenyl]-2-methoxybenzamide
CID 47045466
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
2-(4-tert-butylphenoxy)-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]propanamide
CID 166179489
(1R)-2,2-dichloro-N-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methylcyclopropane-1-carboxamide
CID 94613242
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
1-[4-(3-tert-butylphenoxy)butyl]imidazole
CID 2996393
4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide
CID 39028780
4-fluoro-N-[2-oxo-2-[3-(2-pyrazol-1-ylethoxy)anilino]ethyl]benzamide
CID 55766765
methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 167881794
4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-butylbenzamide
CID 54832168

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide (CID 166187077) is 4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cccc(OCCn3ccnc3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide?
The InChIKey is CBOPFGYNKFJFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-25(2,3)20-9-7-19(8-10-20)24(31)27-12-11-23(30)28-21-5-4-6-22(17-21)32-16-15-29-14-13-26-18-29/h4-10,13-14,17-18H,11-12,15-16H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of 4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide has a molecular weight of 434.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 166187077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).